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ASINEX-ZINC02361916

 MMsINC code: MMs00270217
Type: Ionized
Formula: C17H15N4O3S2-
SMILES:   s1c(C(=O)Nc2ccccc2)c(nc1Nc1ccc(S(=O)([O-])=[NH])cc1)C
InChI:   InChI=1/C17H16N4O3S2/c1-11-15(16(22)20-12-5-3-2-4-6-12)25-17(19-11)21-13-7-9-14(10-8-13)26(18,23)24/h2-10H,1H3,(H4,18,19,20,21,22,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.464 g/mol  logS: -5.16387  SlogP: 3.41902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229625  Sterimol/B1: 2.39787  Sterimol/B2: 2.62851  Sterimol/B3: 3.51942
  Sterimol/B4: 10.0573  Sterimol/L: 18.7051 
 
 Surface and Volume Properties
  Accessible surface: 636.756  Positive charged surface: 305.09  Negative charged surface: 331.666  Volume: 338.125
  Hydrophobic surface: 457.646  Hydrophilic surface: 179.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00270216
ASINEX-ZINC02361916